Molecule card · MolClass #2927

86853-97-6

86853-97-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2927
InChIKey: HUYGPVIUBANDBQ-UHFFFAOYSA-N
Canonical SMILES: O=C3c2ccc1ccccc1c2c4c5ccccc5(ccc34)
Standard InChI: InChI=1S/C21H12O/c22-21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)21/h1-12H
Stored Murcko scaffold: c1ccc2c(c1)ccc3[CH]c4ccc5ccccc5c4-c32

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.026; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 86853-97-6
Ames Categorization
Dataset #6 · 86853-97-6